2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid

C31H33N5O5 — CID 146176408

IUPAC2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H33N5O5/c1-19(29(37)38)36-28(33-34-35-36)27(17-20-13-15-21(16-14-20)41-31(2,3)4)32-30(39)40-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-16,19,26-27H,17-18H2,1-4H3,(H,32,39)(H,37,38)
InChIKeyMIDGKGRECIGEGU-UHFFFAOYSA-N
MW555.64 g/mol
LogP5.32
Rot. Bonds9

About 2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid

2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid (PubChem CID 146176408) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid
PubChem CID146176408
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Name2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H33N5O5/c1-19(29(37)38)36-28(33-34-35-36)27(17-20-13-15-21(16-14-20)41-31(2,3)4)32-30(39)40-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-16,19,26-27H,17-18H2,1-4H3,(H,32,39)(H,37,38)
InChIKeyMIDGKGRECIGEGU-UHFFFAOYSA-N
XLogP5.32
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

9H-fluoren-9-ylmethyl N-[(1S)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 166445901
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922934
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922917
2-[[1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid
CID 24969540
methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate
CID 122439526
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid
CID 175828792
2-[5-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-1-ylethyl]tetrazol-1-yl]hexanoic acid
CID 122439565
(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 171316527
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
CID 129011257
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-phenylpropan-2-yloxy)phenyl]propanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 159923012
tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate
CID 139228477

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid (CID 146176408) is 2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid?
The InChIKey is MIDGKGRECIGEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-19(29(37)38)36-28(33-34-35-36)27(17-20-13-15-21(16-14-20)41-31(2,3)4)32-30(39)40-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-16,19,26-27H,17-18H2,1-4H3,(H,32,39)(H,37,38).
What are the key properties of 2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid?
2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid has a molecular weight of 555.64 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 146176408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).